[2-(4-bromophenyl)-2-oxidanylidene-ethyl] (2S)-2-[(3,5-dinitrophenyl)carbonylamino]-4-methyl-pentanoate

Systemtic Name: [2-(4-bromophenyl)-2-oxidanylidene-ethyl] (2S)-2-[(3,5-dinitrophenyl)carbonylamino]-4-methyl-pentanoate Openeye Name: [2-(4-bromophenyl)-2-oxo-ethyl] (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methyl-pentanoate CAS Name: (2S)-2-[[(3,5-dinitrophenyl)-oxomethyl]amino]-4-methylpentanoic acid [2-(4-bromophenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-bromophenyl)-2-oxoethyl] (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylpentanoate Traditional Name: (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methyl-valeric acid [2-(4-bromophenyl)-2-keto-ethyl] ester Formula: C21H20BrN3O8 MolecularWeight: 522.3028

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)OCC(=O)C1=CC=C(C=C1)Br)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC(C)C[C@@H](C(=O)OCC(=O)C1=CC=C(C=C1)Br)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H20BrN3O8/c1-12(2)7-18(21(28)33-11-19(26)13-3-5-15(22)6-4-13)23-20(27)14-8-16(24(29)30)10-17(9-14)25(31)32/h3-6,8-10,12,18H,7,11H2,1-2H3,(H,23,27)/t18-/m0/s1